Variational Pair-Density Functional Theory: Dealing with Strong Correlation at the Protein Scale.

Autor: Scott M; Division of Theoretical Chemistry and Biology, School of Engineering Sciences in Chemistry, Biotechnology and Health, KTH Royal Institute of Technology, SE-100 44 Stockholm, Sweden., Rodrigues GLS; Division of Theoretical Chemistry and Biology, School of Engineering Sciences in Chemistry, Biotechnology and Health, KTH Royal Institute of Technology, SE-100 44 Stockholm, Sweden., Li X; PDC Center for High Performance Computing, KTH Royal Institute of Technology, SE-100 44 Stockholm, Sweden., Delcey MG; Division of Theoretical Chemistry, Department of Chemistry, Lund University, SE-221 00 Lund, Sweden.

Publikováno v: Journal of chemical theory and computation [J Chem Theory Comput] 2024 Mar 26; Vol. 20 (6), pp. 2423-2432. Date of Electronic Publication: 2024 Jan 13.

The OpenMolcas Web : A Community-Driven Approach to Advancing Computational Chemistry.

Autor: Li Manni G; Electronic Structure Theory Department, Max Planck Institute for Solid State Research, Heisenbergstraße 1, 70569 Stuttgart, Germany., Fdez Galván I; Department of Chemistry - BMC, Uppsala University, P.O. Box 576, SE-75123 Uppsala, Sweden., Alavi A; Electronic Structure Theory Department, Max Planck Institute for Solid State Research, Heisenbergstraße 1, 70569 Stuttgart, Germany.; Yusuf Hamied Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, United Kingdom., Aleotti F; Department of Industrial Chemistry 'Toso Montanari', University of Bologna, 40136 Bologna, Italy., Aquilante F; Theory and Simulation of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland., Autschbach J; Department of Chemistry, University at Buffalo, State University of New York, Buffalo, New York 14260-3000, United States., Avagliano D; Department of Industrial Chemistry 'Toso Montanari', University of Bologna, 40136 Bologna, Italy., Baiardi A; ETH Zurich, Laboratory for Physical Chemistry, Vladimir-Prelog-Weg 2, 8093 Zurich, Switzerland., Bao JJ; Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States., Battaglia S; Department of Chemistry - BMC, Uppsala University, P.O. Box 576, SE-75123 Uppsala, Sweden., Birnoschi L; The Department of Chemistry, The University of Manchester, M13 9PL, Manchester, U.K., Blanco-González A; Chemistry Department, Bowling Green State University, Overmann Hall, Bowling Green, Ohio 43403, United States., Bokarev SI; Institut für Physik, Universität Rostock, Albert-Einstein-Str. 23-24, 18059 Rostock, Germany.; Chemistry Department, School of Natural Sciences, Technical University of Munich, Lichtenbergstr. 4, 85748 Garching, Germany., Broer R; Theoretical Chemistry, Zernike Institute for Advanced Materials, University of Groningen, Nijenborgh 4, 9747AG Groningen, The Netherlands., Cacciari R; Dipartimento di Biotecnologie, Chimica e Farmacia, Università di Siena, Via A. Moro 2, 53100 Siena, Italy., Calio PB; Department of Chemistry, Pritzker School of Molecular Engineering, James Franck Institute, Chicago Center for Theoretical Chemistry, The University of Chicago, Chicago, Illinois 60637, United States., Carlson RK; Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States., Carvalho Couto R; Division of Theoretical Chemistry and Biology, School of Engineering Sciences in Chemistry, Biotechnology and Health, KTH Royal Institute of Technology, SE-106 91 Stockholm, Sweden., Cerdán L; Instituto de Ciencia Molecular, Universitat de València, Catedrático José Beltrán Martínez n. 2, 46980 Paterna, Spain.; Instituto de Óptica (IO-CSIC), Consejo Superior de Investigaciones Científicas, 28006, Madrid, Spain., Chibotaru LF; Department of Chemistry, KU Leuven, Celestijnenlaan 200F, 3001 Leuven, Belgium., Chilton NF; The Department of Chemistry, The University of Manchester, M13 9PL, Manchester, U.K., Church JR; Institute of Chemistry, The Hebrew University of Jerusalem, Jerusalem 91904, Israel., Conti I; Department of Industrial Chemistry 'Toso Montanari', University of Bologna, 40136 Bologna, Italy., Coriani S; Department of Chemistry, Technical University of Denmark, Kemitorvet Bldg 207, 2800 Kongens Lyngby, Denmark., Cuéllar-Zuquin J; Instituto de Ciencia Molecular, Universitat de València, Catedrático José Beltrán Martínez n. 2, 46980 Paterna, Spain., Daoud RE; Dipartimento di Biotecnologie, Chimica e Farmacia, Università di Siena, Via A. Moro 2, 53100 Siena, Italy., Dattani N; HPQC Labs, Waterloo, N2T 2K9 Ontario Canada.; HPQC College, Waterloo, N2T 2K9 Ontario Canada., Decleva P; Istituto Officina dei Materiali IOM-CNR and Dipartimento di Scienze Chimiche e Farmaceutiche, Università degli Studi di Trieste, I-34121 Trieste, Italy., de Graaf C; Department of Physical and Inorganic Chemistry, Universitat Rovira i Virgili, Tarragona 43007, Spain.; ICREA, Pg. Lluís Companys 23, 08010 Barcelona, Spain., Delcey MG; Division of Theoretical Chemistry and Biology, School of Engineering Sciences in Chemistry, Biotechnology and Health, KTH Royal Institute of Technology, SE-106 91 Stockholm, Sweden., De Vico L; Dipartimento di Biotecnologie, Chimica e Farmacia, Università di Siena, Via A. Moro 2, 53100 Siena, Italy., Dobrautz W; Chalmers University of Technology, Department of Chemistry and Chemical Engineering, 41296 Gothenburg, Sweden., Dong SS; Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States.; Department of Chemistry and Chemical Biology, Department of Physics, and Department of Chemical Engineering, Northeastern University, Boston, Massachusetts 02115, United States., Feng R; Department of Chemistry, University at Buffalo, State University of New York, Buffalo, New York 14260-3000, United States.; Department of Chemistry, Fudan University, Shanghai 200433, China., Ferré N; Institut de Chimie Radicalaire (UMR-7273), Aix-Marseille Univ, CNRS, ICR 13013 Marseille, France., Filatov Gulak M; Department of Chemistry, Kyungpook National University, Daegu 702-701, South Korea., Gagliardi L; Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States.; Department of Chemistry, Pritzker School of Molecular Engineering, James Franck Institute, Chicago Center for Theoretical Chemistry, The University of Chicago, Chicago, Illinois 60637, United States., Garavelli M; Department of Industrial Chemistry 'Toso Montanari', University of Bologna, 40136 Bologna, Italy., González L; Institute of Theoretical Chemistry, Faculty of Chemistry, University of Vienna, Währinger Straße 17, A-1090 Vienna, Austria., Guan Y; State Key Laboratory of Molecular Reaction Dynamics and Center for Theoretical Computational Chemistry, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, People's Republic of China., Guo M; SSRL, SLAC National Accelerator Laboratory, Menlo Park, California 94025, United States., Hennefarth MR; Department of Chemistry, Pritzker School of Molecular Engineering, James Franck Institute, Chicago Center for Theoretical Chemistry, The University of Chicago, Chicago, Illinois 60637, United States., Hermes MR; Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States.; Department of Chemistry, Pritzker School of Molecular Engineering, James Franck Institute, Chicago Center for Theoretical Chemistry, The University of Chicago, Chicago, Illinois 60637, United States., Hoyer CE; Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States.; Department of Chemistry, University of Washington, Seattle, Washington 98195, United States., Huix-Rotllant M; Institut de Chimie Radicalaire (UMR-7273), Aix-Marseille Univ, CNRS, ICR 13013 Marseille, France., Jaiswal VK; Department of Industrial Chemistry 'Toso Montanari', University of Bologna, 40136 Bologna, Italy., Kaiser A; Institut für Physik, Universität Rostock, Albert-Einstein-Str. 23-24, 18059 Rostock, Germany., Kaliakin DS; Chemistry Department, Bowling Green State University, Overmann Hall, Bowling Green, Ohio 43403, United States., Khamesian M; Department of Chemistry - BMC, Uppsala University, P.O. Box 576, SE-75123 Uppsala, Sweden., King DS; Department of Chemistry, Pritzker School of Molecular Engineering, James Franck Institute, Chicago Center for Theoretical Chemistry, The University of Chicago, Chicago, Illinois 60637, United States., Kochetov V; Institut für Physik, Universität Rostock, Albert-Einstein-Str. 23-24, 18059 Rostock, Germany., Krośnicki M; Institute of Theoretical Physics and Astrophysics, Faculty of Mathematics, Physics and Informatics, University of Gdańsk, ul Wita Stwosza 57, 80-952, Gdańsk, Poland., Kumaar AA; HPQC Labs, Waterloo, N2T 2K9 Ontario Canada., Larsson ED; Division of Theoretical Chemistry, Chemical Centre, Lund University, P.O. Box 124, SE-22100, Lund, Sweden., Lehtola S; Molecular Sciences Software Institute, Blacksburg, Virginia 24061, United States.; Department of Chemistry, University of Helsinki, P.O. Box 55, FI-00014 University of Helsinki, Finland., Lepetit MB; Condensed Matter Theory Group, Institut Néel, CNRS UPR 2940, 38042 Grenoble, France.; Theory Group, Institut Laue Langevin, 38042 Grenoble, France., Lischka H; Department of Chemistry and Biochemistry, Texas Tech University, Lubbock, Texas 79409-1061, United States., López Ríos P; Electronic Structure Theory Department, Max Planck Institute for Solid State Research, Heisenbergstraße 1, 70569 Stuttgart, Germany., Lundberg M; Department of Chemistry - Ångström Laboratory, Uppsala University, SE-75120 Uppsala, Sweden., Ma D; Electronic Structure Theory Department, Max Planck Institute for Solid State Research, Heisenbergstraße 1, 70569 Stuttgart, Germany.; Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States., Mai S; Institute of Theoretical Chemistry, Faculty of Chemistry, University of Vienna, Währinger Straße 17, A-1090 Vienna, Austria., Marquetand P; Institute of Theoretical Chemistry, Faculty of Chemistry, University of Vienna, Währinger Straße 17, A-1090 Vienna, Austria., Merritt ICD; Nantes Université, CNRS, CEISAM, UMR 6230, F-44000 Nantes, France., Montorsi F; Department of Industrial Chemistry 'Toso Montanari', University of Bologna, 40136 Bologna, Italy., Mörchen M; ETH Zurich, Laboratory for Physical Chemistry, Vladimir-Prelog-Weg 2, 8093 Zurich, Switzerland., Nenov A; Department of Industrial Chemistry 'Toso Montanari', University of Bologna, 40136 Bologna, Italy., Nguyen VHA; Department of Chemistry, National University of Singapore, 3 Science Drive 3, 117543 Singapore., Nishimoto Y; Graduate School of Science, Kyoto University, Kyoto 606-8502, Japan., Oakley MS; Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States., Olivucci M; Chemistry Department, Bowling Green State University, Overmann Hall, Bowling Green, Ohio 43403, United States.; Dipartimento di Biotecnologie, Chimica e Farmacia, Università di Siena, Via A. Moro 2, 53100 Siena, Italy., Oppel M; Institute of Theoretical Chemistry, Faculty of Chemistry, University of Vienna, Währinger Straße 17, A-1090 Vienna, Austria., Padula D; Dipartimento di Biotecnologie, Chimica e Farmacia, Università di Siena, Via A. Moro 2, 53100 Siena, Italy., Pandharkar R; Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States.; Department of Chemistry, Pritzker School of Molecular Engineering, James Franck Institute, Chicago Center for Theoretical Chemistry, The University of Chicago, Chicago, Illinois 60637, United States., Phung QM; Department of Chemistry, Graduate School of Science, Nagoya University, Furo-cho, Chikusa-ku, Nagoya, Aichi 464-8602, Japan.; Institute of Transformative Bio-Molecules (WPI-ITbM), Nagoya University, Furo-cho, Chikusa-ku, Nagoya, Aichi 464-8601, Japan., Plasser F; Department of Chemistry, Loughborough University, Loughborough, LE11 3TU, U.K., Raggi G; Department of Chemistry - BMC, Uppsala University, P.O. Box 576, SE-75123 Uppsala, Sweden.; Quantum Materials and Software LTD, 128 City Road, London, EC1V 2NX, United Kingdom., Rebolini E; Scientific Computing Group, Institut Laue Langevin, 38042 Grenoble, France., Reiher M; ETH Zurich, Laboratory for Physical Chemistry, Vladimir-Prelog-Weg 2, 8093 Zurich, Switzerland., Rivalta I; Department of Industrial Chemistry 'Toso Montanari', University of Bologna, 40136 Bologna, Italy., Roca-Sanjuán D; Instituto de Ciencia Molecular, Universitat de València, Catedrático José Beltrán Martínez n. 2, 46980 Paterna, Spain., Romig T; Institut für Physik, Universität Rostock, Albert-Einstein-Str. 23-24, 18059 Rostock, Germany., Safari AA; Electronic Structure Theory Department, Max Planck Institute for Solid State Research, Heisenbergstraße 1, 70569 Stuttgart, Germany., Sánchez-Mansilla A; Department of Physical and Inorganic Chemistry, Universitat Rovira i Virgili, Tarragona 43007, Spain., Sand AM; Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States.; Department of Chemistry and Biochemistry, Butler University, Indianapolis, Indiana 46208, United States., Schapiro I; Institute of Chemistry, The Hebrew University of Jerusalem, Jerusalem 91904, Israel., Scott TR; Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States.; Department of Chemistry, Pritzker School of Molecular Engineering, James Franck Institute, Chicago Center for Theoretical Chemistry, The University of Chicago, Chicago, Illinois 60637, United States.; Department of Chemistry, University of California, Irvine, California 92697, United States., Segarra-Martí J; Instituto de Ciencia Molecular, Universitat de València, Catedrático José Beltrán Martínez n. 2, 46980 Paterna, Spain., Segatta F; Department of Industrial Chemistry 'Toso Montanari', University of Bologna, 40136 Bologna, Italy., Sergentu DC; Department of Chemistry, University at Buffalo, State University of New York, Buffalo, New York 14260-3000, United States.; Laboratory RA-03, RECENT AIR, A. I. Cuza University of Iaşi, RA-03 Laboratory (RECENT AIR), Iaşi 700506, Romania., Sharma P; Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States., Shepard R; Chemical Sciences and Engineering Division, Argonne National Laboratory, Lemont, Illinois 60439, USA., Shu Y; Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States., Staab JK; The Department of Chemistry, The University of Manchester, M13 9PL, Manchester, U.K., Straatsma TP; National Center for Computational Sciences, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831-6373, United States.; Department of Chemistry and Biochemistry, University of Alabama, Tuscaloosa, Alabama 35487-0336, United States., Sørensen LK; University Library, University of Southern Denmark, DK-5230 Odense M, Denmark., Tenorio BNC; Department of Chemistry, Technical University of Denmark, Kemitorvet Bldg 207, 2800 Kongens Lyngby, Denmark., Truhlar DG; Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States., Ungur L; Department of Chemistry, National University of Singapore, 3 Science Drive 3, 117543 Singapore., Vacher M; Nantes Université, CNRS, CEISAM, UMR 6230, F-44000 Nantes, France., Veryazov V; Division of Theoretical Chemistry, Chemical Centre, Lund University, P.O. Box 124, SE-22100, Lund, Sweden., Voß TA; Institut für Physik, Universität Rostock, Albert-Einstein-Str. 23-24, 18059 Rostock, Germany., Weser O; Electronic Structure Theory Department, Max Planck Institute for Solid State Research, Heisenbergstraße 1, 70569 Stuttgart, Germany., Wu D; Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States., Yang X; Chemistry Department, Bowling Green State University, Overmann Hall, Bowling Green, Ohio 43403, United States., Yarkony D; Department of Chemistry, Johns Hopkins University, Baltimore, Maryland 21218, United States., Zhou C; Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States., Zobel JP; Institute of Theoretical Chemistry, Faculty of Chemistry, University of Vienna, Währinger Straße 17, A-1090 Vienna, Austria., Lindh R; Department of Chemistry - BMC, Uppsala University, P.O. Box 576, SE-75123 Uppsala, Sweden.; Uppsala Center for Computational Chemistry (UC3), Uppsala University, PO Box 576, SE-751 23 Uppsala. Sweden.

Publikováno v: Journal of chemical theory and computation [J Chem Theory Comput] 2023 Oct 24; Vol. 19 (20), pp. 6933-6991. Date of Electronic Publication: 2023 May 22.

Complete Active Space Methods for NISQ Devices: The Importance of Canonical Orbital Optimization for Accuracy and Noise Resilience.

Autor: de Gracia Triviño JA; Department of Microtechnology and Nanoscience - MC2, Chalmers University of Technology, SE-412 96 Gothenburg, Sweden., Delcey MG; Division of Theoretical Chemistry and Biology, Department of Chemistry, Royal Institute of Technology, SE-114 28 Stockholm, Sweden.; Division of Theoretical Chemistry, Department of Chemistry, Lund University, SE-223 62 Lund, Sweden., Wendin G; Department of Microtechnology and Nanoscience - MC2, Chalmers University of Technology, SE-412 96 Gothenburg, Sweden.

Publikováno v: Journal of chemical theory and computation [J Chem Theory Comput] 2023 May 23; Vol. 19 (10), pp. 2863-2872. Date of Electronic Publication: 2023 Apr 27.

Unravelling the mechanism of pH-regulation in dinoflagellate luciferase.

Autor: Kamerlin N; Science for Life Laboratory, Department of Cell and Molecular Biology, Uppsala University, SE-751 05 Uppsala, Sweden. Electronic address: n.kamerlin@protonmail.com., Delcey MG; Department of Chemistry - Ångström Laboratory, Uppsala University, SE-751 02 Uppsala, Sweden., Lindh R; Department of Chemistry - BMC, Uppsala University, P.O. Box 576, SE-751 23 Uppsala, Sweden.

Publikováno v: International journal of biological macromolecules [Int J Biol Macromol] 2020 Dec 01; Vol. 164, pp. 2671-2680. Date of Electronic Publication: 2020 Aug 19.

Exact semi-classical light-matter interaction operator applied to two-photon processes with strong relativistic effects.

Autor: Delcey MG; Department of Chemistry-Ångström Laboratory, Uppsala University, S-75120 Uppsala, Sweden., Couto RC; Department of Chemistry-Ångström Laboratory, Uppsala University, S-75120 Uppsala, Sweden., Sørensen LK; Department of Theoretical Chemistry and Biology, School of Chemistry, Biotechnology and Health, KTH Royal Institute of Technology, SE-10691 Stockholm, Sweden., Fdez Galván I; Department of Chemistry-BMC, Organic Chemistry, Uppsala University, SE-75123 Uppsala, Sweden., Guo M; Department of Chemistry-Ångström Laboratory, Uppsala University, S-75120 Uppsala, Sweden., Lindh R; Department of Chemistry-BMC, Organic Chemistry, Uppsala University, SE-75123 Uppsala, Sweden., Lundberg M; Department of Chemistry-Ångström Laboratory, Uppsala University, S-75120 Uppsala, Sweden.

Publikováno v: The Journal of chemical physics [J Chem Phys] 2020 Jul 14; Vol. 153 (2), pp. 024114.